Ta(GeO3)3

Alexandria ALEX

Alex-ID: agm005994218 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ta(GeO3)3

Alex-ID

agm005994218

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

401.26

Å³

Cell a

7.0579

Cell b

7.9285

Cell c

8.7840

α angle

75.12

β angle

66.31

γ angle

63.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ta(GeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0978

eV/atom

Formation energy

-2.2460

eV/atom

Corrected total energy

-199.0535

Raw total energy

-186.4123

Electronic Structure

Indirect band gap

0.5430

Direct band gap

0.5670

DOS at Fermi level

-0.9009

Total magnetisation

2.2015

μB

Additional Information

Prototype ID

AB3C9_164_spg9

Decomposition

GeO2 O2 Ta2O5

Computed at

2023-08-11 12:26:04.965098

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994218).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005994218
data_agm005994218
_cell_length_a     7.05786
_cell_length_b     7.92846
_cell_length_c     8.78404
_cell_angle_alpha  75.12338
_cell_angle_beta   66.31278
_cell_angle_gamma  63.57050
_cell_volume       401.25599
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.04021 0.49360 0.00473 1.00000
  Ta2 Ta 0.46147 0.99360 0.50473 1.00000
  Ge1 Ge 0.79609 0.56358 0.67644 1.00000
  Ge2 Ge 0.96389 0.06358 0.17644 1.00000
  Ge3 Ge 0.99559 0.94346 0.83556 1.00000
  Ge4 Ge 0.22538 0.44346 0.33556 1.00000
  Ge5 Ge 0.58407 0.23938 0.72126 1.00000
  Ge6 Ge 0.45529 0.73938 0.22126 1.00000
  O1 O 0.32472 0.19810 0.35090 1.00000
  O2 O 0.12628 0.69810 0.85090 1.00000
  O3 O 0.32769 0.31759 0.88459 1.00000
  O4 O 0.47013 0.81759 0.38459 1.00000
  O5 O 0.17940 0.04615 0.68247 1.00000
  O6 O 0.09198 0.54615 0.18247 1.00000
  O7 O 0.72216 0.70799 0.06356 1.00000
  O8 O 0.50629 0.20799 0.56356 1.00000
  O9 O 0.78345 0.99684 0.37095 1.00000
  O10 O 0.84876 0.49684 0.87095 1.00000
  O11 O 0.59982 0.79091 0.65550 1.00000
  O12 O 0.95377 0.29091 0.15550 1.00000
  O13 O 0.45451 0.51180 0.26871 1.00000
  O14 O 0.76499 0.01180 0.76871 1.00000
  O15 O 0.71701 0.39994 0.63831 1.00000
  O16 O 0.24474 0.89994 0.13831 1.00000
  O17 O 0.87004 0.04817 0.02487 1.00000
  O18 O 0.05693 0.54817 0.52487 1.00000

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